methyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate

C19H18BrN3O2S — CID 135381280

IUPACmethyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(-c2cc(NCCc3ccc(Br)cc3)ncn2)s1
InChIInChI=1S/C19H18BrN3O2S/c1-25-19(24)10-15-6-7-17(26-15)16-11-18(23-12-22-16)21-9-8-13-2-4-14(20)5-3-13/h2-7,11-12H,8-10H2,1H3,(H,21,22,23)
InChIKeyXKGZWTOHXASASA-UHFFFAOYSA-N
MW432.34 g/mol
LogP4.34
Rot. Bonds7

About methyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate

methyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate (PubChem CID 135381280) has the molecular formula C19H18BrN3O2S and a molecular weight of 432.34 g/mol. Its IUPAC name is methyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate
PubChem CID135381280
Molecular FormulaC19H18BrN3O2S
Molecular Weight432.34 g/mol
Exact Mass431.03
IUPAC Namemethyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(-c2cc(NCCc3ccc(Br)cc3)ncn2)s1
InChIInChI=1S/C19H18BrN3O2S/c1-25-19(24)10-15-6-7-17(26-15)16-11-18(23-12-22-16)21-9-8-13-2-4-14(20)5-3-13/h2-7,11-12H,8-10H2,1H3,(H,21,22,23)
InChIKeyXKGZWTOHXASASA-UHFFFAOYSA-N
XLogP4.34
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate with MolForge

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Related Compounds

[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea
CID 135380225
5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide
CID 157437008
3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137278904
3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-1,2,4-oxadiazol-5-amine
CID 146624162
6-[2-(4-bromophenyl)ethylamino]pyrimidine-4-carbonitrile
CID 115143046
N-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
CID 175922417
6-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one
CID 156758517
4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid
CID 66319401
3-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-N'-hydroxybenzenecarboximidamide
CID 135380856
6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860204
6-(4-ethoxythiophen-2-yl)-N-[2-(4-fluorophenyl)ethyl]pyrimidin-4-amine
CID 175922408
4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]phenol
CID 66326603

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate (CID 135381280) is methyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(-c2cc(NCCc3ccc(Br)cc3)ncn2)s1.
What is the InChIKey of methyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate?
The InChIKey is XKGZWTOHXASASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S/c1-25-19(24)10-15-6-7-17(26-15)16-11-18(23-12-22-16)21-9-8-13-2-4-14(20)5-3-13/h2-7,11-12H,8-10H2,1H3,(H,21,22,23).
What are the key properties of methyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate?
methyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate has a molecular weight of 432.34 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate is sourced from PubChem (CID 135381280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).